Structure of PDB 3l4w Chain A Binding Site BS01

Receptor Information
>3l4w Chain A (length=863) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VNELERINCIPDQPPTKATCDQRGCCWNPQGAVSVPWCYYSKNHSYHVEG
NLVNTNAGFTARLKNLPSSPVFGSNVDNVLLTAEYQTSNRFHFKLTDQTN
NRFEVPHEHVQSFSGNAAASLTYQVEISRQPFSIKVTRRSNNRVLFDSSI
GPLLFADQFLQLSTRLPSTNVYGLGEHVHQQYRHDMNWKTWPIFNRDTTP
NGNGTNLYGAQTFFLCLEDASGLSFGVFLMNSNAMEVVLQPAPAITYRTI
GGILDFYVFLGNTPEQVVQEYLELIGRPALPSYWALGFHLSRYEYGTLDN
MREVVERNRAAQLPYDVQHADIDYMDERRDFTYDSVDFKGFPEFVNELHN
NGQKLVIIVDPAISNNSSSSKPYGPYDRGSDMKIWVNSSDGVTPLIGEVW
PGQTVFPDYTNPNCAVWWTKEFELFHNQVEFDGIWIDMNEVSNFVDGSVS
GCSTNNLNNPPFTPRILDGYLFCKTLCMDAVQHWGKQYDIHNLYGYSMAV
ATAEAAKTVFPNKRSFILTRSTFAGSGKFAAHWLGDNTATWDDLRWSIPG
VLEFNLFGIPMVGPDICGFALDTPEELCRRWMQLGAFYPFSRNHNGQGYK
DQDPASFGADSLLLNSSRHYLNIRYTLLPYLYTLFFRAHSRGDTVARPLL
HEFYEDNSTWDVHQQFLWGPGLLITPVLDEGAEKVMAYVPDAVWYDYETG
SQVRWRKQKVEMELPGDKIGLHLRGGYIFPTQQPNTTTLASRKNPLGLII
ALDENKEAKGELFWDDGETKDTVANKVYLLCEFSVTQNRLEVNISQSTYK
DPNNLAFNEIKILGTEEPSNVTVKHNGVPSTSPTVTYDSNLKVAIITDID
LLLGEAYTVEWAH
Ligand information
Ligand IDMIG
InChIInChI=1S/C8H17NO5/c10-2-1-9-3-6(12)8(14)7(13)5(9)4-11/h5-8,10-14H,1-4H2/t5-,6+,7-,8-/m1/s1
InChIKeyIBAQFPQHRJAVAV-ULAWRXDQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1[C@@H]([C@H]([C@@H]([C@H]([N@@]1CCO)CO)O)O)O
OpenEye OEToolkits 1.7.0C1C(C(C(C(N1CCO)CO)O)O)O
CACTVS 3.352OCCN1C[CH](O)[CH](O)[CH](O)[CH]1CO
CACTVS 3.352OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
FormulaC8 H17 N O5
Name(2R,3R,4R,5S)-1-(2-hydroxyethyl)-2-(hydroxymethyl)piperidine-3,4,5-triol;
Miglitol
ChEMBLCHEMBL1561
DrugBankDB00491
ZINCZINC000004097426
PDB chain3l4w Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3l4w New glucosidase inhibitors from an ayurvedic herbal treatment for type 2 diabetes: structures and inhibition of human intestinal maltase-glucoamylase with compounds from Salacia reticulata.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y299 D327 W406 D443 M444 R526 W539 D542 F575 H600
Binding residue
(residue number reindexed from 1)		Y293 D321 W400 D437 M438 R520 W533 D536 F569 H594
Annotation score1
Binding affinityMOAD: Ki=1uM
PDBbind-CN: -logKd/Ki=6.00,Ki=1.0uM
BindingDB: IC50=6000nM,Ki=1000nM
Enzymatic activity
Enzyme Commision number 3.2.1.20: alpha-glucosidase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0030246 carbohydrate binding
Biological Process
GO:0005975 carbohydrate metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3l4w, PDBe:3l4w, PDBj:3l4w
PDBsum3l4w
PubMed20039683
UniProtO43451|MGA_HUMAN Maltase-glucoamylase (Gene Name=MGAM)

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